Home Cart 0 Sign in  

[ CAS No. 817177-66-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 817177-66-5
Chemical Structure| 817177-66-5
Structure of 817177-66-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 817177-66-5 ]

Related Doc. of [ 817177-66-5 ]

Alternatived Products of [ 817177-66-5 ]

Product Details of [ 817177-66-5 ]

CAS No. :817177-66-5 MDL No. :MFCD28053750
Formula : C3H7N5O3 Boiling Point : -
Linear Structure Formula :- InChI Key :MJVRCMNTQOWYAH-UHFFFAOYSA-N
M.W : 161.12 Pubchem ID :68409197
Synonyms :

Calculated chemistry of [ 817177-66-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.49
TPSA : 116.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : -2.97
Log Po/w (XLOGP3) : -1.5
Log Po/w (WLOGP) : -1.81
Log Po/w (MLOGP) : -2.05
Log Po/w (SILICOS-IT) : -1.36
Consensus Log Po/w : -1.94

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.23
Solubility : 94.8 mg/ml ; 0.588 mol/l
Class : Very soluble
Log S (Ali) : -0.44
Solubility : 58.1 mg/ml ; 0.36 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.84
Solubility : 1110.0 mg/ml ; 6.87 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.32

Safety of [ 817177-66-5 ]

Signal Word:Danger Class:5.1
Precautionary Statements:P210-P220-P221-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501 UN#:3139
Hazard Statements:H272-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 817177-66-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 817177-66-5 ]
  • Downstream synthetic route of [ 817177-66-5 ]

[ 817177-66-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 39602-93-2 ]
  • [ 817177-66-5 ]
Reference: [1] Patent: US7745635, 2010, B1, . Location in patent: Page/Page column 13
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 817177-66-5 ]

Amines

Chemical Structure| 39602-93-2

[ 39602-93-2 ]

4-Amino-1-methyl-4H-1,2,4-triazol-1-ium iodide

Similarity: 0.82

Chemical Structure| 584-13-4

[ 584-13-4 ]

4H-1,2,4-Triazol-4-amine

Similarity: 0.61

Hydrazines

Chemical Structure| 39602-93-2

[ 39602-93-2 ]

4-Amino-1-methyl-4H-1,2,4-triazol-1-ium iodide

Similarity: 0.82

Chemical Structure| 584-13-4

[ 584-13-4 ]

4H-1,2,4-Triazol-4-amine

Similarity: 0.61

Related Parent Nucleus of
[ 817177-66-5 ]

Triazoles

Chemical Structure| 39602-93-2

[ 39602-93-2 ]

4-Amino-1-methyl-4H-1,2,4-triazol-1-ium iodide

Similarity: 0.82

Chemical Structure| 584-13-4

[ 584-13-4 ]

4H-1,2,4-Triazol-4-amine

Similarity: 0.61

Chemical Structure| 6086-21-1

[ 6086-21-1 ]

1-Methyl-1,2,4-triazole

Similarity: 0.51